1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C17H32IN3OS — CID 111716615

IUPAC1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)NCC(CC)(CC)CCO.I
InChIInChI=1S/C17H31N3OS.HI/c1-5-17(6-2,9-10-21)13-20-16(18-7-3)19-12-15-14(4)8-11-22-15;/h8,11,21H,5-7,9-10,12-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyNMFJNGAMYPAWEA-UHFFFAOYSA-N
MW453.43 g/mol
LogP3.92
Rot. Bonds9

About 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111716615) has the molecular formula C17H32IN3OS and a molecular weight of 453.43 g/mol. Its IUPAC name is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111716615
Molecular FormulaC17H32IN3OS
Molecular Weight453.43 g/mol
Exact Mass453.13
IUPAC Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)NCC(CC)(CC)CCO.I
InChIInChI=1S/C17H31N3OS.HI/c1-5-17(6-2,9-10-21)13-20-16(18-7-3)19-12-15-14(4)8-11-22-15;/h8,11,21H,5-7,9-10,12-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyNMFJNGAMYPAWEA-UHFFFAOYSA-N
XLogP3.92
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111716531
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111716194
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126719
3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111893197
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111716061
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111716148
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111716557
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111892764
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111716313
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111716588
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111716558
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111892765

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111716615) is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1sccc1C)NCC(CC)(CC)CCO.I.
What is the InChIKey of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is NMFJNGAMYPAWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3OS.HI/c1-5-17(6-2,9-10-21)13-20-16(18-7-3)19-12-15-14(4)8-11-22-15;/h8,11,21H,5-7,9-10,12-13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 453.43 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111716615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).